USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 210 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 167:sc= 0.0161 (180deg=0.00804) USER MOD Single : A 4 SER OG : rot -94:sc= 0.602 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.506 X(o=-0.51,f=-0.0079) USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.109) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0.0022) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.481 1.376 -5.664 1.00 0.00 N ATOM 2 CA CYS A 1 5.089 0.034 -5.400 1.00 0.00 C ATOM 3 C CYS A 1 4.252 -1.008 -6.147 1.00 0.00 C ATOM 4 O CYS A 1 4.791 -1.872 -6.812 1.00 0.00 O ATOM 5 CB CYS A 1 5.055 -0.276 -3.903 1.00 0.00 C ATOM 6 SG CYS A 1 6.487 0.186 -2.897 1.00 0.00 S ATOM 0 H3 CYS A 1 4.882 2.074 -5.006 1.00 0.00 H new ATOM 0 HA CYS A 1 6.126 0.020 -5.735 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.180 0.218 -3.481 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.901 -1.349 -3.789 1.00 0.00 H new ATOM 11 N GLY A 2 2.954 -0.884 -6.007 1.00 0.00 N ATOM 12 CA GLY A 2 2.018 -1.825 -6.676 1.00 0.00 C ATOM 13 C GLY A 2 0.716 -1.094 -6.980 1.00 0.00 C ATOM 14 O GLY A 2 0.560 -0.545 -8.054 1.00 0.00 O ATOM 0 H GLY A 2 2.503 -0.159 -5.449 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.460 -2.206 -7.597 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.826 -2.685 -6.035 1.00 0.00 H new ATOM 18 N GLU A 3 -0.171 -1.102 -6.012 1.00 0.00 N ATOM 19 CA GLU A 3 -1.502 -0.431 -6.159 1.00 0.00 C ATOM 20 C GLU A 3 -2.412 -0.618 -4.929 1.00 0.00 C ATOM 21 O GLU A 3 -1.976 -1.030 -3.872 1.00 0.00 O ATOM 22 CB GLU A 3 -2.229 -0.998 -7.401 1.00 0.00 C ATOM 23 CG GLU A 3 -2.826 0.157 -8.237 1.00 0.00 C ATOM 24 CD GLU A 3 -4.032 -0.376 -9.028 1.00 0.00 C ATOM 25 OE1 GLU A 3 -5.114 -0.324 -8.466 1.00 0.00 O ATOM 26 OE2 GLU A 3 -3.801 -0.803 -10.149 1.00 0.00 O ATOM 0 H GLU A 3 -0.025 -1.554 -5.110 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.306 0.636 -6.265 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.532 -1.575 -8.009 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.021 -1.680 -7.090 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.134 0.975 -7.585 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.075 0.557 -8.918 1.00 0.00 H new ATOM 33 N SER A 4 -3.667 -0.302 -5.143 1.00 0.00 N ATOM 34 CA SER A 4 -4.742 -0.393 -4.113 1.00 0.00 C ATOM 35 C SER A 4 -4.696 -1.526 -3.091 1.00 0.00 C ATOM 36 O SER A 4 -4.310 -2.645 -3.361 1.00 0.00 O ATOM 37 CB SER A 4 -6.097 -0.451 -4.838 1.00 0.00 C ATOM 38 OG SER A 4 -5.935 -1.427 -5.858 1.00 0.00 O ATOM 0 H SER A 4 -4.003 0.035 -6.045 1.00 0.00 H new ATOM 0 HA SER A 4 -4.581 0.496 -3.504 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.898 -0.728 -4.153 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.359 0.519 -5.260 1.00 0.00 H new ATOM 0 HG SER A 4 -5.680 -0.986 -6.695 1.00 0.00 H new ATOM 44 N CYS A 5 -5.124 -1.118 -1.925 1.00 0.00 N ATOM 45 CA CYS A 5 -5.201 -1.984 -0.725 1.00 0.00 C ATOM 46 C CYS A 5 -6.668 -2.255 -0.361 1.00 0.00 C ATOM 47 O CYS A 5 -6.991 -2.642 0.746 1.00 0.00 O ATOM 48 CB CYS A 5 -4.476 -1.252 0.378 1.00 0.00 C ATOM 49 SG CYS A 5 -2.802 -0.664 0.020 1.00 0.00 S ATOM 0 H CYS A 5 -5.439 -0.163 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.740 -2.957 -0.897 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.081 -0.393 0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.424 -1.912 1.244 1.00 0.00 H new ATOM 54 N VAL A 6 -7.500 -2.038 -1.345 1.00 0.00 N ATOM 55 CA VAL A 6 -8.975 -2.236 -1.202 1.00 0.00 C ATOM 56 C VAL A 6 -9.294 -3.732 -1.316 1.00 0.00 C ATOM 57 O VAL A 6 -9.675 -4.363 -0.349 1.00 0.00 O ATOM 58 CB VAL A 6 -9.695 -1.431 -2.321 1.00 0.00 C ATOM 59 CG1 VAL A 6 -11.225 -1.646 -2.241 1.00 0.00 C ATOM 60 CG2 VAL A 6 -9.388 0.068 -2.143 1.00 0.00 C ATOM 0 H VAL A 6 -7.210 -1.722 -2.270 1.00 0.00 H new ATOM 0 HA VAL A 6 -9.320 -1.881 -0.231 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.338 -1.777 -3.291 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -11.714 -1.076 -3.031 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.451 -2.705 -2.365 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -11.590 -1.309 -1.271 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.890 0.638 -2.925 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.744 0.399 -1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.312 0.230 -2.211 1.00 0.00 H new ATOM 70 N TRP A 7 -9.121 -4.240 -2.510 1.00 0.00 N ATOM 71 CA TRP A 7 -9.383 -5.677 -2.798 1.00 0.00 C ATOM 72 C TRP A 7 -8.454 -6.557 -1.956 1.00 0.00 C ATOM 73 O TRP A 7 -8.843 -7.601 -1.470 1.00 0.00 O ATOM 74 CB TRP A 7 -9.142 -5.913 -4.289 1.00 0.00 C ATOM 75 CG TRP A 7 -9.913 -7.159 -4.743 1.00 0.00 C ATOM 76 CD1 TRP A 7 -9.373 -8.389 -4.991 1.00 0.00 C ATOM 77 CD2 TRP A 7 -11.257 -7.224 -4.964 1.00 0.00 C ATOM 78 NE1 TRP A 7 -10.401 -9.125 -5.343 1.00 0.00 N ATOM 79 CE2 TRP A 7 -11.573 -8.523 -5.359 1.00 0.00 C ATOM 80 CE3 TRP A 7 -12.263 -6.265 -4.859 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -12.892 -8.863 -5.649 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -13.583 -6.605 -5.149 1.00 0.00 C ATOM 83 CH2 TRP A 7 -13.897 -7.904 -5.543 1.00 0.00 C ATOM 0 H TRP A 7 -8.801 -3.702 -3.315 1.00 0.00 H new ATOM 0 HA TRP A 7 -10.411 -5.935 -2.544 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -9.465 -5.044 -4.862 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -8.077 -6.042 -4.480 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -8.338 -8.687 -4.915 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -10.298 -10.109 -5.591 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -12.020 -5.258 -4.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -13.136 -9.869 -5.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -14.362 -5.862 -5.068 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -14.920 -8.168 -5.766 1.00 0.00 H new ATOM 94 N ILE A 8 -7.246 -6.077 -1.827 1.00 0.00 N ATOM 95 CA ILE A 8 -6.198 -6.784 -1.045 1.00 0.00 C ATOM 96 C ILE A 8 -5.077 -5.784 -0.676 1.00 0.00 C ATOM 97 O ILE A 8 -4.394 -5.293 -1.555 1.00 0.00 O ATOM 98 CB ILE A 8 -5.636 -7.971 -1.905 1.00 0.00 C ATOM 99 CG1 ILE A 8 -4.453 -8.652 -1.153 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.174 -7.503 -3.313 1.00 0.00 C ATOM 101 CD1 ILE A 8 -4.241 -10.079 -1.691 1.00 0.00 C ATOM 0 H ILE A 8 -6.937 -5.199 -2.244 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.615 -7.188 -0.123 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.444 -8.689 -2.049 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.543 -8.066 -1.283 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.661 -8.685 -0.084 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.793 -8.357 -3.873 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.018 -7.067 -3.847 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.386 -6.757 -3.208 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.413 -10.548 -1.161 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.148 -10.664 -1.538 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.012 -10.036 -2.756 1.00 0.00 H new ATOM 113 N PRO A 9 -4.909 -5.497 0.599 1.00 0.00 N ATOM 114 CA PRO A 9 -3.698 -4.791 1.109 1.00 0.00 C ATOM 115 C PRO A 9 -2.437 -5.595 0.777 1.00 0.00 C ATOM 116 O PRO A 9 -2.440 -6.810 0.831 1.00 0.00 O ATOM 117 CB PRO A 9 -3.905 -4.631 2.617 1.00 0.00 C ATOM 118 CG PRO A 9 -5.340 -5.085 2.926 1.00 0.00 C ATOM 119 CD PRO A 9 -5.878 -5.819 1.688 1.00 0.00 C ATOM 0 HA PRO A 9 -3.563 -3.815 0.643 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.183 -5.231 3.171 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.755 -3.594 2.919 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.354 -5.742 3.796 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.969 -4.227 3.165 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.936 -6.894 1.860 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.883 -5.482 1.435 1.00 0.00 H new ATOM 127 N CYS A 10 -1.399 -4.874 0.443 1.00 0.00 N ATOM 128 CA CYS A 10 -0.097 -5.517 0.089 1.00 0.00 C ATOM 129 C CYS A 10 0.550 -6.237 1.283 1.00 0.00 C ATOM 130 O CYS A 10 0.051 -6.203 2.391 1.00 0.00 O ATOM 131 CB CYS A 10 0.858 -4.434 -0.436 1.00 0.00 C ATOM 132 SG CYS A 10 0.853 -2.822 0.387 1.00 0.00 S ATOM 0 H CYS A 10 -1.397 -3.855 0.400 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.291 -6.272 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.872 -4.831 -0.386 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.631 -4.271 -1.490 1.00 0.00 H new ATOM 137 N ILE A 11 1.656 -6.870 0.987 1.00 0.00 N ATOM 138 CA ILE A 11 2.444 -7.631 2.001 1.00 0.00 C ATOM 139 C ILE A 11 3.916 -7.258 1.797 1.00 0.00 C ATOM 140 O ILE A 11 4.566 -6.752 2.691 1.00 0.00 O ATOM 141 CB ILE A 11 2.238 -9.165 1.789 1.00 0.00 C ATOM 142 CG1 ILE A 11 1.771 -9.504 0.335 1.00 0.00 C ATOM 143 CG2 ILE A 11 1.185 -9.670 2.800 1.00 0.00 C ATOM 144 CD1 ILE A 11 2.103 -10.970 0.003 1.00 0.00 C ATOM 0 H ILE A 11 2.058 -6.890 0.050 1.00 0.00 H new ATOM 0 HA ILE A 11 2.123 -7.387 3.014 1.00 0.00 H new ATOM 0 HB ILE A 11 3.196 -9.660 1.946 1.00 0.00 H new ATOM 0 HG12 ILE A 11 0.698 -9.335 0.240 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.262 -8.841 -0.377 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.032 -10.740 2.662 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.535 -9.481 3.815 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.244 -9.145 2.638 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.774 -11.197 -1.011 1.00 0.00 H new ATOM 0 HD12 ILE A 11 3.179 -11.126 0.079 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.591 -11.627 0.706 1.00 0.00 H new ATOM 156 N SER A 12 4.388 -7.527 0.606 1.00 0.00 N ATOM 157 CA SER A 12 5.797 -7.227 0.236 1.00 0.00 C ATOM 158 C SER A 12 5.955 -5.707 0.133 1.00 0.00 C ATOM 159 O SER A 12 6.825 -5.122 0.751 1.00 0.00 O ATOM 160 CB SER A 12 6.099 -7.895 -1.109 1.00 0.00 C ATOM 161 OG SER A 12 5.975 -9.284 -0.841 1.00 0.00 O ATOM 0 H SER A 12 3.839 -7.952 -0.141 1.00 0.00 H new ATOM 0 HA SER A 12 6.492 -7.608 0.984 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.399 -7.574 -1.880 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.099 -7.645 -1.463 1.00 0.00 H new ATOM 0 HG SER A 12 6.153 -9.792 -1.660 1.00 0.00 H new ATOM 167 N ALA A 13 5.089 -5.125 -0.657 1.00 0.00 N ATOM 168 CA ALA A 13 5.102 -3.651 -0.866 1.00 0.00 C ATOM 169 C ALA A 13 4.689 -2.924 0.423 1.00 0.00 C ATOM 170 O ALA A 13 4.976 -1.754 0.588 1.00 0.00 O ATOM 171 CB ALA A 13 4.134 -3.315 -2.005 1.00 0.00 C ATOM 0 H ALA A 13 4.362 -5.620 -1.173 1.00 0.00 H new ATOM 0 HA ALA A 13 6.108 -3.322 -1.127 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.130 -2.238 -2.173 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.453 -3.823 -2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.130 -3.644 -1.738 1.00 0.00 H new ATOM 177 N ALA A 14 4.026 -3.643 1.297 1.00 0.00 N ATOM 178 CA ALA A 14 3.570 -3.049 2.593 1.00 0.00 C ATOM 179 C ALA A 14 4.786 -2.692 3.463 1.00 0.00 C ATOM 180 O ALA A 14 4.722 -1.793 4.279 1.00 0.00 O ATOM 181 CB ALA A 14 2.686 -4.066 3.323 1.00 0.00 C ATOM 0 H ALA A 14 3.779 -4.624 1.166 1.00 0.00 H new ATOM 0 HA ALA A 14 3.001 -2.140 2.399 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.349 -3.642 4.269 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.821 -4.307 2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.258 -4.973 3.516 1.00 0.00 H new ATOM 187 N LEU A 15 5.858 -3.419 3.257 1.00 0.00 N ATOM 188 CA LEU A 15 7.112 -3.182 4.026 1.00 0.00 C ATOM 189 C LEU A 15 7.770 -1.895 3.511 1.00 0.00 C ATOM 190 O LEU A 15 8.021 -0.980 4.270 1.00 0.00 O ATOM 191 CB LEU A 15 8.061 -4.397 3.833 1.00 0.00 C ATOM 192 CG LEU A 15 8.190 -5.191 5.161 1.00 0.00 C ATOM 193 CD1 LEU A 15 8.818 -6.570 4.870 1.00 0.00 C ATOM 194 CD2 LEU A 15 9.102 -4.422 6.147 1.00 0.00 C ATOM 0 H LEU A 15 5.914 -4.177 2.577 1.00 0.00 H new ATOM 0 HA LEU A 15 6.896 -3.071 5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.676 -5.047 3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 15 9.043 -4.053 3.509 1.00 0.00 H new ATOM 0 HG LEU A 15 7.201 -5.315 5.602 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.911 -7.131 5.800 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.183 -7.120 4.176 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.805 -6.434 4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.188 -4.984 7.077 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.091 -4.296 5.706 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.670 -3.443 6.354 1.00 0.00 H new ATOM 206 N GLY A 16 8.023 -1.878 2.225 1.00 0.00 N ATOM 207 CA GLY A 16 8.659 -0.696 1.573 1.00 0.00 C ATOM 208 C GLY A 16 7.694 0.492 1.625 1.00 0.00 C ATOM 209 O GLY A 16 7.891 1.425 2.379 1.00 0.00 O ATOM 0 H GLY A 16 7.811 -2.648 1.591 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.591 -0.445 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.911 -0.929 0.539 1.00 0.00 H new ATOM 213 N CYS A 17 6.677 0.402 0.807 1.00 0.00 N ATOM 214 CA CYS A 17 5.639 1.471 0.735 1.00 0.00 C ATOM 215 C CYS A 17 4.595 1.260 1.839 1.00 0.00 C ATOM 216 O CYS A 17 4.717 0.361 2.648 1.00 0.00 O ATOM 217 CB CYS A 17 4.960 1.414 -0.635 1.00 0.00 C ATOM 218 SG CYS A 17 5.901 1.939 -2.087 1.00 0.00 S ATOM 0 H CYS A 17 6.521 -0.383 0.175 1.00 0.00 H new ATOM 0 HA CYS A 17 6.107 2.445 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.638 0.386 -0.803 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.060 2.026 -0.584 1.00 0.00 H new ATOM 223 N SER A 18 3.597 2.107 1.828 1.00 0.00 N ATOM 224 CA SER A 18 2.494 2.036 2.837 1.00 0.00 C ATOM 225 C SER A 18 1.152 2.036 2.099 1.00 0.00 C ATOM 226 O SER A 18 1.101 2.287 0.911 1.00 0.00 O ATOM 227 CB SER A 18 2.586 3.255 3.764 1.00 0.00 C ATOM 228 OG SER A 18 3.872 3.140 4.357 1.00 0.00 O ATOM 0 H SER A 18 3.498 2.861 1.148 1.00 0.00 H new ATOM 0 HA SER A 18 2.580 1.127 3.433 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.485 4.187 3.209 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.797 3.245 4.516 1.00 0.00 H new ATOM 0 HG SER A 18 4.017 3.890 4.971 1.00 0.00 H new ATOM 234 N CYS A 19 0.097 1.752 2.820 1.00 0.00 N ATOM 235 CA CYS A 19 -1.257 1.730 2.192 1.00 0.00 C ATOM 236 C CYS A 19 -2.013 2.997 2.606 1.00 0.00 C ATOM 237 O CYS A 19 -2.550 3.084 3.694 1.00 0.00 O ATOM 238 CB CYS A 19 -2.002 0.474 2.658 1.00 0.00 C ATOM 239 SG CYS A 19 -1.744 -1.039 1.699 1.00 0.00 S ATOM 0 H CYS A 19 0.116 1.535 3.816 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.178 1.706 1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.715 0.274 3.690 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.069 0.695 2.661 1.00 0.00 H new ATOM 244 N LYS A 20 -2.016 3.943 1.702 1.00 0.00 N ATOM 245 CA LYS A 20 -2.703 5.253 1.932 1.00 0.00 C ATOM 246 C LYS A 20 -3.545 5.608 0.704 1.00 0.00 C ATOM 247 O LYS A 20 -3.122 5.381 -0.414 1.00 0.00 O ATOM 248 CB LYS A 20 -1.627 6.337 2.183 1.00 0.00 C ATOM 249 CG LYS A 20 -2.098 7.320 3.282 1.00 0.00 C ATOM 250 CD LYS A 20 -1.870 6.702 4.684 1.00 0.00 C ATOM 251 CE LYS A 20 -0.414 6.931 5.138 1.00 0.00 C ATOM 252 NZ LYS A 20 -0.086 6.005 6.258 1.00 0.00 N ATOM 0 H LYS A 20 -1.561 3.861 0.793 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.362 5.191 2.798 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.691 5.867 2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.428 6.882 1.260 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.553 8.260 3.198 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.154 7.551 3.145 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.557 7.149 5.402 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.087 5.634 4.658 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.268 6.764 4.304 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.281 7.965 5.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.896 6.162 6.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.728 6.184 7.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.197 5.021 5.939 1.00 0.00 H new ATOM 266 N ASN A 21 -4.712 6.154 0.954 1.00 0.00 N ATOM 267 CA ASN A 21 -5.650 6.559 -0.147 1.00 0.00 C ATOM 268 C ASN A 21 -5.815 5.416 -1.167 1.00 0.00 C ATOM 269 O ASN A 21 -5.542 5.575 -2.341 1.00 0.00 O ATOM 270 CB ASN A 21 -5.079 7.832 -0.833 1.00 0.00 C ATOM 271 CG ASN A 21 -4.771 8.896 0.229 1.00 0.00 C ATOM 272 OD1 ASN A 21 -5.565 9.774 0.502 1.00 0.00 O ATOM 273 ND2 ASN A 21 -3.624 8.848 0.852 1.00 0.00 N ATOM 0 H ASN A 21 -5.062 6.340 1.894 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.636 6.774 0.266 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.173 7.584 -1.387 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.797 8.221 -1.555 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.400 9.545 1.562 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.952 8.114 0.628 1.00 0.00 H new ATOM 280 N LYS A 22 -6.265 4.297 -0.648 1.00 0.00 N ATOM 281 CA LYS A 22 -6.501 3.047 -1.447 1.00 0.00 C ATOM 282 C LYS A 22 -5.428 2.790 -2.527 1.00 0.00 C ATOM 283 O LYS A 22 -5.727 2.512 -3.672 1.00 0.00 O ATOM 284 CB LYS A 22 -7.933 3.121 -2.104 1.00 0.00 C ATOM 285 CG LYS A 22 -8.173 4.423 -2.906 1.00 0.00 C ATOM 286 CD LYS A 22 -9.510 4.322 -3.690 1.00 0.00 C ATOM 287 CE LYS A 22 -9.269 4.618 -5.183 1.00 0.00 C ATOM 288 NZ LYS A 22 -8.801 6.023 -5.356 1.00 0.00 N ATOM 0 H LYS A 22 -6.488 4.195 0.342 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.435 2.206 -0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.066 2.265 -2.766 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.688 3.040 -1.322 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.202 5.277 -2.229 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.348 4.592 -3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.936 3.325 -3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.234 5.028 -3.283 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.527 3.927 -5.584 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.189 4.461 -5.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -8.915 6.307 -6.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.363 6.653 -4.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.798 6.090 -5.090 1.00 0.00 H new ATOM 302 N VAL A 23 -4.196 2.912 -2.095 1.00 0.00 N ATOM 303 CA VAL A 23 -3.004 2.701 -2.960 1.00 0.00 C ATOM 304 C VAL A 23 -1.862 2.205 -2.049 1.00 0.00 C ATOM 305 O VAL A 23 -1.694 2.738 -0.968 1.00 0.00 O ATOM 306 CB VAL A 23 -2.708 4.074 -3.660 1.00 0.00 C ATOM 307 CG1 VAL A 23 -1.423 4.761 -3.152 1.00 0.00 C ATOM 308 CG2 VAL A 23 -2.617 3.845 -5.182 1.00 0.00 C ATOM 0 H VAL A 23 -3.965 3.161 -1.133 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.141 1.953 -3.741 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.528 4.748 -3.413 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.282 5.704 -3.680 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.512 4.953 -2.083 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.567 4.112 -3.334 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.411 4.792 -5.681 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.814 3.140 -5.396 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.561 3.441 -5.546 1.00 0.00 H new ATOM 318 N CYS A 24 -1.110 1.219 -2.484 1.00 0.00 N ATOM 319 CA CYS A 24 0.017 0.702 -1.628 1.00 0.00 C ATOM 320 C CYS A 24 1.322 1.441 -1.977 1.00 0.00 C ATOM 321 O CYS A 24 2.324 0.830 -2.293 1.00 0.00 O ATOM 322 CB CYS A 24 0.202 -0.815 -1.870 1.00 0.00 C ATOM 323 SG CYS A 24 1.605 -1.578 -1.015 1.00 0.00 S ATOM 0 H CYS A 24 -1.223 0.752 -3.384 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.225 0.875 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.710 -1.328 -1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.317 -0.983 -2.941 1.00 0.00 H new ATOM 328 N TYR A 25 1.277 2.748 -1.906 1.00 0.00 N ATOM 329 CA TYR A 25 2.477 3.590 -2.227 1.00 0.00 C ATOM 330 C TYR A 25 3.063 4.227 -0.966 1.00 0.00 C ATOM 331 O TYR A 25 2.406 4.319 0.051 1.00 0.00 O ATOM 332 CB TYR A 25 2.078 4.709 -3.194 1.00 0.00 C ATOM 333 CG TYR A 25 1.462 4.203 -4.518 1.00 0.00 C ATOM 334 CD1 TYR A 25 1.433 2.867 -4.892 1.00 0.00 C ATOM 335 CD2 TYR A 25 0.901 5.130 -5.374 1.00 0.00 C ATOM 336 CE1 TYR A 25 0.859 2.480 -6.078 1.00 0.00 C ATOM 337 CE2 TYR A 25 0.327 4.740 -6.562 1.00 0.00 C ATOM 338 CZ TYR A 25 0.301 3.410 -6.925 1.00 0.00 C ATOM 339 OH TYR A 25 -0.276 3.011 -8.113 1.00 0.00 O ATOM 0 H TYR A 25 0.448 3.277 -1.635 1.00 0.00 H new ATOM 0 HA TYR A 25 3.227 2.941 -2.678 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.362 5.365 -2.699 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.958 5.311 -3.421 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.867 2.122 -4.242 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.913 6.176 -5.107 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.845 1.435 -6.349 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.107 5.482 -7.216 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.622 3.795 -8.588 1.00 0.00 H new ATOM 349 N ARG A 26 4.293 4.659 -1.079 1.00 0.00 N ATOM 350 CA ARG A 26 4.981 5.304 0.083 1.00 0.00 C ATOM 351 C ARG A 26 4.694 6.814 0.027 1.00 0.00 C ATOM 352 O ARG A 26 5.557 7.639 0.261 1.00 0.00 O ATOM 353 CB ARG A 26 6.502 5.026 -0.017 1.00 0.00 C ATOM 354 CG ARG A 26 7.138 5.122 1.397 1.00 0.00 C ATOM 355 CD ARG A 26 8.459 5.919 1.340 1.00 0.00 C ATOM 356 NE ARG A 26 9.554 5.017 0.862 1.00 0.00 N ATOM 357 CZ ARG A 26 10.121 4.137 1.651 1.00 0.00 C ATOM 358 NH1 ARG A 26 9.741 4.013 2.895 1.00 0.00 N ATOM 359 NH2 ARG A 26 11.071 3.392 1.155 1.00 0.00 N ATOM 0 H ARG A 26 4.853 4.593 -1.929 1.00 0.00 H new ATOM 0 HA ARG A 26 4.619 4.903 1.030 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.675 4.036 -0.439 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.971 5.745 -0.688 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.443 5.606 2.083 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.326 4.122 1.787 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.355 6.772 0.670 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.702 6.316 2.326 1.00 0.00 H new ATOM 0 HE ARG A 26 9.868 5.089 -0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.995 4.605 3.262 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.190 3.325 3.499 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.351 3.504 0.181 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.533 2.697 1.742 1.00 0.00 H new ATOM 373 N ASN A 27 3.455 7.110 -0.288 1.00 0.00 N ATOM 374 CA ASN A 27 2.967 8.517 -0.400 1.00 0.00 C ATOM 375 C ASN A 27 3.826 9.317 -1.393 1.00 0.00 C ATOM 376 O ASN A 27 4.094 10.488 -1.198 1.00 0.00 O ATOM 377 CB ASN A 27 3.003 9.151 1.019 1.00 0.00 C ATOM 378 CG ASN A 27 1.909 10.220 1.126 1.00 0.00 C ATOM 379 OD1 ASN A 27 2.135 11.387 0.876 1.00 0.00 O ATOM 380 ND2 ASN A 27 0.709 9.860 1.495 1.00 0.00 N ATOM 0 H ASN A 27 2.740 6.408 -0.478 1.00 0.00 H new ATOM 0 HA ASN A 27 1.947 8.533 -0.784 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.851 8.382 1.777 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.981 9.595 1.206 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -0.032 10.557 1.572 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.512 8.882 1.706 1.00 0.00 H new ATOM 387 N GLY A 28 4.228 8.640 -2.440 1.00 0.00 N ATOM 388 CA GLY A 28 5.067 9.289 -3.483 1.00 0.00 C ATOM 389 C GLY A 28 5.620 8.317 -4.535 1.00 0.00 C ATOM 390 O GLY A 28 5.867 8.732 -5.652 1.00 0.00 O ATOM 0 H GLY A 28 4.007 7.660 -2.614 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.476 10.054 -3.986 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.901 9.797 -2.999 1.00 0.00 H new ATOM 394 N ILE A 29 5.802 7.070 -4.168 1.00 0.00 N ATOM 395 CA ILE A 29 6.343 6.058 -5.131 1.00 0.00 C ATOM 396 C ILE A 29 5.351 4.887 -5.338 1.00 0.00 C ATOM 397 O ILE A 29 4.884 4.314 -4.372 1.00 0.00 O ATOM 398 CB ILE A 29 7.710 5.563 -4.567 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.550 4.938 -5.720 1.00 0.00 C ATOM 400 CG2 ILE A 29 7.531 4.538 -3.425 1.00 0.00 C ATOM 401 CD1 ILE A 29 10.008 4.723 -5.270 1.00 0.00 C ATOM 0 H ILE A 29 5.598 6.708 -3.237 1.00 0.00 H new ATOM 0 HA ILE A 29 6.484 6.507 -6.114 1.00 0.00 H new ATOM 0 HB ILE A 29 8.232 6.424 -4.149 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.112 3.987 -6.022 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.525 5.592 -6.592 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.509 4.221 -3.064 1.00 0.00 H new ATOM 0 HG22 ILE A 29 6.973 4.997 -2.608 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.984 3.672 -3.796 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.580 4.286 -6.088 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.448 5.681 -4.991 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.029 4.050 -4.412 1.00 0.00 H new ATOM 413 N PRO A 30 5.044 4.554 -6.574 1.00 0.00 N ATOM 414 CA PRO A 30 4.139 3.420 -6.890 1.00 0.00 C ATOM 415 C PRO A 30 4.834 2.064 -6.721 1.00 0.00 C ATOM 416 O PRO A 30 5.657 1.688 -7.533 1.00 0.00 O ATOM 417 CB PRO A 30 3.671 3.651 -8.322 1.00 0.00 C ATOM 418 CG PRO A 30 4.642 4.672 -8.942 1.00 0.00 C ATOM 419 CD PRO A 30 5.527 5.234 -7.810 1.00 0.00 C ATOM 0 HA PRO A 30 3.295 3.386 -6.201 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.676 2.719 -8.887 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.649 4.028 -8.340 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.257 4.198 -9.707 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.090 5.476 -9.429 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.581 5.024 -7.991 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.427 6.316 -7.730 1.00 0.00 H new TER 427 PRO A 30